4-ethyl-3-{1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 674526
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2cc(n[nH]2)c2n(ccc2)C)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C18H23N7O2/c1-3-25-16(21-22-18(25)27)12-6-9-24(10-7-12)17(26)14-11-13(19-20-14)15-5-4-8-23(15)2/h4-5,8,11-12H,3,6-7,9-10H2,1-2H3,(H,19,20)(H,22,27)
• InChIKey: VWMHJNYZKIGTGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-{1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-{1-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]piperidin-4-yl}-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-(1-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}piperidin-4-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.319261
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0690676
• LogD (pH = 7.4): 1.0640844
• Log P: 1.0691423
• 摩尔折射率: 101.341 cm^3
• 极化性: 38.59812 Å^3
• 极化表面积: 98.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.29
• LOG S: -3.0
• 极化表面积: 104.6 Å^2
• 可自由旋转的化学键: 4